Navigation

HEAS Data Platform · Materials Science Database

Cs2(PmTe2)3

Alexandria ALEX

Alex-ID: agm005604265 · Space group: C2/m (#12)

Basic Information

Formula
Cs2(PmTe2)3
Alex-ID
agm005604265
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
491.08
ų
Cell a
7.8062
Å
Cell b
7.8069
Å
Cell c
9.6624
Å
α angle
82.25
°
β angle
74.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(PmTe2)3
Cs
2.00 · 18.2%
Pm
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-1.3127
eV/atom
Corrected total energy
-49.2546
eV
Raw total energy
-49.2546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

CsPmTe2 PmTe2

Computed at

2023-06-13 00:24:18.117413

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005604265).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005604265
data_agm005604265
_cell_length_a     7.80620
_cell_length_b     7.80692
_cell_length_c     9.66237
_cell_angle_alpha  82.25201
_cell_angle_beta   74.35611
_cell_angle_gamma  60.00305
_cell_volume       491.08158
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.16657 0.66687 0.50000 1.00000
  Cs2 Cs 0.83343 0.33313 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33279 0.33443 0.00000 1.00000
  Pm3 Pm 0.66721 0.66557 1.00000 1.00000
  Te1 Te 0.39814 0.66842 0.80577 1.00000
  Te2 Te 0.72956 0.00000 0.80632 1.00000
  Te3 Te 0.06656 0.33158 0.80577 1.00000
  Te4 Te 0.27044 1.00000 0.19368 1.00000
  Te5 Te 0.60186 0.33158 0.19423 1.00000
  Te6 Te 0.93344 0.66842 0.19423 1.00000
Get direct link